Understanding Single-Atom Catalysis in View of Theory DOI Creative Commons
Wenhua Zhang, Qiang Fu, Qiquan Luo

et al.

JACS Au, Journal Year: 2021, Volume and Issue: 1(12), P. 2130 - 2145

Published: Nov. 22, 2021

In the past decade, isolated single atoms have been successfully dispersed on various substrates, with their potential applications being intensively investigated in different reactions. While essential target of research single-atom catalysis is precise synthesis stable catalysts (SACs) clear configurations and impressive catalytic performance, theoretical investigations also played important roles identifying active sites, revealing mechanisms, establishing structure–activity relationships. Nevertheless, special attention should still be paid works to particularity SACs. this Perspective, we will summarize progress made understanding rich phenomena catalysis. We focus determination local structures SACs via comparison between experiments simulations, discovery distinctive mechanisms induced by multiadsorption, synergetic effects, dynamic evolutions, name a few, proposal criteria for theoretically designing SACs, extension original concepts hope that Perspective inspire more in-depth thinking future studies

Language: Английский

Identification of the Intrinsic Dielectric Properties of Metal Single Atoms for Electromagnetic Wave Absorption DOI Creative Commons

Xinci Zhang,

Yanan Shi, Xu Jia

et al.

Nano-Micro Letters, Journal Year: 2021, Volume and Issue: 14(1)

Published: Dec. 11, 2021

Atomically dispersed metals on N-doped carbon supports (M-NxCs) have great potential applications in various fields. However, a precise understanding of the definitive relationship between configuration metal single atoms and dielectric loss properties M-NxCs at atomic-level is still lacking. Herein, we report general approach to synthesize series three-dimensional (3D) honeycomb-like M-NxC (M = Mn, Fe, Co, Cu, or Ni) containing atoms. Experimental results indicate that 3D exhibit greatly enhanced compared with NC matrix. Theoretical calculations demonstrate density states d orbitals near Fermi level significantly increased additional electrical dipoles are induced due destruction symmetry local microstructure, which enhances conductive dipolar polarization M-NxCs, respectively. Consequently, these excellent electromagnetic wave absorption properties, outperforming most commonly reported absorbers. This study systematically explains mechanism atomic for first time significance rational design high-efficiency absorbing materials

Language: Английский

Citations

148
Upgrading and expanding the electro-Fenton and related processes DOI

Ignasi Sirés,

Enric Brillas

Current Opinion in Electrochemistry, Journal Year: 2021, Volume and Issue: 27, P. 100686 - 100686

Published: Jan. 10, 2021

Language: Английский

Citations

145
Electrochemical oxygen reduction for H2O2 production: catalysts, pH effects and mechanisms DOI

Yongyu Pang,

Huan Xie, Yuan Sun

et al.

Journal of Materials Chemistry A, Journal Year: 2020, Volume and Issue: 8(47), P. 24996 - 25016

Published: Jan. 1, 2020

We highlight the recent advances of two-electron ORR catalysts for H2O2 synthesis and provide a state-of-the-art understanding pH effects.

Language: Английский

Citations

140
Unravelling the origin of bifunctional OER/ORR activity for single-atom catalysts supported on C2N by DFT and machine learning DOI
Yiran Ying, Ke Fan, Xin Luo

et al.

Journal of Materials Chemistry A, Journal Year: 2021, Volume and Issue: 9(31), P. 16860 - 16867

Published: Jan. 1, 2021

A group of bifunctional oxygen evolution/reduction reaction single-atom catalysts supported on C2N, is proposed. The origin their high catalytic activity elucidated by density functional theory calculations and machine learning modelling.

Language: Английский

Citations

140
Understanding Single-Atom Catalysis in View of Theory DOI Creative Commons
Wenhua Zhang, Qiang Fu, Qiquan Luo

et al.

JACS Au, Journal Year: 2021, Volume and Issue: 1(12), P. 2130 - 2145

Published: Nov. 22, 2021

In the past decade, isolated single atoms have been successfully dispersed on various substrates, with their potential applications being intensively investigated in different reactions. While essential target of research single-atom catalysis is precise synthesis stable catalysts (SACs) clear configurations and impressive catalytic performance, theoretical investigations also played important roles identifying active sites, revealing mechanisms, establishing structure–activity relationships. Nevertheless, special attention should still be paid works to particularity SACs. this Perspective, we will summarize progress made understanding rich phenomena catalysis. We focus determination local structures SACs via comparison between experiments simulations, discovery distinctive mechanisms induced by multiadsorption, synergetic effects, dynamic evolutions, name a few, proposal criteria for theoretically designing SACs, extension original concepts hope that Perspective inspire more in-depth thinking future studies

Language: Английский

Citations

138